1-[(1R,5R)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 577770
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)CCCOCc1ccccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCCOCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-16(22)21-13-18-8-9-19(14-21)20(12-18)10-5-11-23-15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3/t18-,19-/m1/s1
• InChIKey: PCQCDJYGLIPPGR-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-acetyl-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6122086
• LogD (pH = 7.4): -0.003646378
• Log P: 1.5717269
• Molar Refractivity: 92.6523 cm^3
• Polarizability: 36.235874 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -3.81
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6